ChemSpider 2D Image | 4-({[3-(2-Methoxyphenyl)-3-(4-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline | C26H32N2O2

4-({[3-(2-Methoxyphenyl)-3-(4-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline

  • Molecular FormulaC26H32N2O2
  • Average mass404.544 Da
  • Monoisotopic mass404.246368 Da
  • ChemSpider ID3059341

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-({[3-(2-Methoxyphenyl)-3-(4-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-({[3-(2-Methoxyphenyl)-3-(4-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-({[3-(2-Méthoxyphényl)-3-(4-méthoxyphényl)propyl]amino}méthyl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenepropanamine, N-[[4-(dimethylamino)phenyl]methyl]-2-methoxy-γ-(4-methoxyphenyl)- [ACD/Index Name]
4-[[[3-(2-methoxyphenyl)-3-(4-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
673436-21-0 [RN]
AC1MYKYK
AGN-PC-0L0Q10
AKOS001695902
CHEMBL1468772
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 561.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.2±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 125.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 2.54
    ACD/KOC (pH 5.5): 8.90
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 11.82
    ACD/KOC (pH 7.4): 41.45
    Polar Surface Area: 34 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 374.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4097
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092892 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -10.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8220
   Biowin2 (Non-Linear Model)     :   0.7729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8837  (months      )
   Biowin4 (Primary Survey Model) :   3.1051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0189
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2056
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 16.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  3.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.3583 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.523 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.852E+005
      Log Koc:  5.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.676 (BCF = 4742)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+009  hours   (5.719E+007 days)
    Half-Life from Model Lake : 1.497E+010  hours   (6.239E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0001          0.884        1000       
   Water     3.36            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  40.1            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

    Click to predict properties on the Chemicalize site


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